ChemSpider 2D Image | 2-[Bis(2-chloroethyl)amino]ethanol | C6H13Cl2NO

2-[Bis(2-chloroethyl)amino]ethanol

  • Molecular FormulaC6H13Cl2NO
  • Average mass186.079 Da
  • Monoisotopic mass185.037415 Da
  • ChemSpider ID103698

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[Bis(2-chlorethyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[Bis(2-chloroethyl)amino]ethanol [ACD/IUPAC Name]
2-[Bis(2-chloroéthyl)amino]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[bis(2-chloroethyl)amino]- [ACD/Index Name]
7747-69-5 [RN]
MFCD20621999

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 202.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.0±6.0 kJ/mol
Flash Point: 76.0±21.8 °C
Index of Refraction: 1.489
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.42
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.00
ACD/KOC (pH 7.4): 57.01
Polar Surface Area: 23 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 155.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000369  (Modified Grain method)
    Subcooled liquid VP: 0.000539 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.758e+005
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9408e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-010  atm-m3/mole
   Group Method:   1.17E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.139E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -7.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3896
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5335
   Biowin6 (MITI Non-Linear Model):   0.2005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0206
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0719 Pa (0.000539 mm Hg)
  Log Koa (Koawin est  ): 8.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-005 
       Octanol/air (Koa) model:  5.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00333 
       Octanol/air (Koa) model:  0.00448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9721 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.34
      Log Koc:  1.308 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.826E+008  hours   (2.844E+007 days)
    Half-Life from Model Lake : 7.447E+009  hours   (3.103E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59e-005       11.7         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

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